GENERAL INFO

Title: 000282129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1161.60291801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7262 0.1796 -1.9535 5.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7989 -138.1004 -126.9428 -6.9337 -8.5708 -4.0936

JOB |

Energies

Energy Value Units
SCF Done: -1161.60279012 Eh
Zero-point correction 0.305271 Eh
Thermal correction to Energy 0.325700 Eh
Thermal correction to Enthalpy 0.326644 Eh
Thermal correction to Gibbs Free Energy 0.253120 Eh
Sum of electronic and zero-point Energies -1161.297519 Eh
Sum of electronic and thermal Energies -1161.277090 Eh
Sum of electronic and thermal Enthalpies -1161.276146 Eh
Sum of electronic and thermal Free Energies -1161.349670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7768 -1.4238 -1.1597 5.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9810 -133.2820 -133.2647 -12.3983 3.5892 7.6703

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